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@proceedings{1579098,
author = {Raček, Tomáš and Schindler, Ondřej and Horský, Vladimír and Koča, Jaroslav and Toušek, Dominik and Svobodová Vařeková, Radka},
booktitle = {ELIXIR CZ Annual Conference 2019},
keywords = {Partial atomic charge; AtomicChargeCalculator},
language = {eng},
isbn = {978-80-86241-61-6},
title = {AtomicChargeCalculator II},
year = {2019}
}
TY - CONF
ID - 1579098
AU - Raček, Tomáš - Schindler, Ondřej - Horský, Vladimír - Koča, Jaroslav - Toušek, Dominik - Svobodová Vařeková, Radka
PY - 2019
TI - AtomicChargeCalculator II
SN - 9788086241616
KW - Partial atomic charge
KW - AtomicChargeCalculator
N2 - Partial atomic charges are an important theoretical concept used in computational chemistry, cheminformatics, or structural biology. They cannot be measured; however, their values might be computed. Contrary to the time-consuming quantum-mechanical approaches, empirical methods provide a reasonably accurate and fast alternative. Unfortunately, many of these methods have no available implementation, and when they do, it is generally not user-friendly, nor accessible online. Based on the idea of the original AtomicChargeCalculator, its improved second version (ACC II) features another 16 empirical methods and dramatically simplifies the user interface to facilitate the process of setting up the whole computation. Integrating the LiteMol component, ACC II visualizes computed charges for both small and protein molecules. The application is freely available at http://ncbr.muni.cz/ACC_II.
ER -
RAČEK, Tomáš, Ondřej SCHINDLER, Vladimír HORSKÝ, Jaroslav KOČA, Dominik TOUŠEK a Radka SVOBODOVÁ VAŘEKOVÁ. AtomicChargeCalculator II. In \textit{ELIXIR CZ Annual Conference 2019}. 2019. ISBN~978-80-86241-61-6.
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